(3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate

C26H24N2O4 — CID 10025594

IUPAC(3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
SMILESCOc1cccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H24N2O4/c1-31-21-11-7-8-18(14-21)17-32-26(30)24(28-25(29)19-9-3-2-4-10-19)15-20-16-27-23-13-6-5-12-22(20)23/h2-14,16,24,27H,15,17H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyNOEXOHLZBNPZCS-DEOSSOPVSA-N
MW428.49 g/mol
LogP4.26
Rot. Bonds8

About (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate

(3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate (PubChem CID 10025594) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
PubChem CID10025594
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
SMILESCOc1cccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H24N2O4/c1-31-21-11-7-8-18(14-21)17-32-26(30)24(28-25(29)19-9-3-2-4-10-19)15-20-16-27-23-13-6-5-12-22(20)23/h2-14,16,24,27H,15,17H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyNOEXOHLZBNPZCS-DEOSSOPVSA-N
XLogP4.26
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate (CID 10025594) is (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate is COc1cccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is NOEXOHLZBNPZCS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-31-21-11-7-8-18(14-21)17-32-26(30)24(28-25(29)19-9-3-2-4-10-19)15-20-16-27-23-13-6-5-12-22(20)23/h2-14,16,24,27H,15,17H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
(3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 428.49 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10025594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).